6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C31H33N3O10 — CID 155885838

IUPAC6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCOc1cc(COC(=O)NCCCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C31H33N3O10/c1-41-27-15-19(26(34(39)40)16-28(27)42-2)17-43-30(37)32-14-8-7-13-25(29(35)36)33-31(38)44-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,9-12,15-16,24-25H,7-8,13-14,17-18H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyUOEGMVQGRMCJDM-UHFFFAOYSA-N
MW607.62 g/mol
LogP5.00
Rot. Bonds14

About 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 155885838) has the molecular formula C31H33N3O10 and a molecular weight of 607.62 g/mol. Its IUPAC name is 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID155885838
Molecular FormulaC31H33N3O10
Molecular Weight607.62 g/mol
Exact Mass607.22
IUPAC Name6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCOc1cc(COC(=O)NCCCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C31H33N3O10/c1-41-27-15-19(26(34(39)40)16-28(27)42-2)17-43-30(37)32-14-8-7-13-25(29(35)36)33-31(38)44-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,9-12,15-16,24-25H,7-8,13-14,17-18H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyUOEGMVQGRMCJDM-UHFFFAOYSA-N
XLogP5.00
TPSA175.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.62
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
CID 170920576
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid
CID 86604341
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 155885838) is 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is COc1cc(COC(=O)NCCCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is UOEGMVQGRMCJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O10/c1-41-27-15-19(26(34(39)40)16-28(27)42-2)17-43-30(37)32-14-8-7-13-25(29(35)36)33-31(38)44-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,9-12,15-16,24-25H,7-8,13-14,17-18H2,1-2H3,(H,32,37)(H,33,38)(H,35,36).
What are the key properties of 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 607.62 g/mol, XLogP of 5.00, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 155885838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).